CID 3001368

Tibo, 9cl-4me-6-cprme thione deriv.

Structural Information

Molecular Formula
C15H18ClN3S
SMILES
C[C@H]1CN(CC2=C3N1C(=S)NC3=CC(=C2)Cl)CC4CC4
InChI
InChI=1S/C15H18ClN3S/c1-9-6-18(7-10-2-3-10)8-11-4-12(16)5-13-14(11)19(9)15(20)17-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,20)/t9-/m0/s1
InChIKey
IHSAXGWUBJTHME-VIFPVBQESA-N
Compound name
(12S)-6-chloro-10-(cyclopropylmethyl)-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.091 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09828 167.4
[M+Na]+ 330.08022 179.3
[M-H]- 306.08372 171.6
[M+NH4]+ 325.12482 178.6
[M+K]+ 346.05416 174.4
[M+H-H2O]+ 290.08826 159.7
[M+HCOO]- 352.08920 174.8
[M+CH3COO]- 366.10485 177.3
[M+Na-2H]- 328.06567 167.3
[M]+ 307.09045 170.3
[M]- 307.09155 170.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.